a-r-j / graphein
Protein Graph Library
☆1,074Updated 2 weeks ago
Alternatives and similar repositories for graphein:
Users that are interested in graphein are comparing it to the libraries listed below
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,195Updated 6 months ago
- Python package for graph neural networks in chemistry and biology☆746Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆497Updated last month
- A powerful and flexible machine learning platform for drug discovery☆1,484Updated 7 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆639Updated 9 months ago
- Code for the ProteinMPNN paper☆1,199Updated 7 months ago
- A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)☆1,021Updated 9 months ago
- Diffusion models of protein structure; trigonometry and attention are all you need!☆538Updated last year
- Listing of papers about machine learning for proteins.☆1,594Updated 9 months ago
- An all-atom protein structure dataset for machine learning.☆348Updated last year
- Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science☆1,062Updated this week
- Molecular Processing Made Easy.☆482Updated 9 months ago
- Graph neural networks for molecular design.☆367Updated 2 years ago
- Making Protein Design accessible to all via Google Colab!☆697Updated this week
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆723Updated 2 months ago
- Get protein embeddings from protein sequences☆481Updated last year
- A deep learning framework for molecular docking☆679Updated 2 weeks ago
- ☆523Updated last year
- ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit a…☆1,186Updated 2 months ago
- Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design☆549Updated 7 months ago
- Benchmarks for generative chemistry☆436Updated last year
- Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different dom…☆680Updated 2 years ago
- A comprehensive library for computational molecular biology☆762Updated last week
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆422Updated 2 months ago
- OmegaFold Release Code☆571Updated 2 years ago
- A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)☆732Updated last year
- A generative model for programmable protein design☆729Updated 11 months ago
- Foldseek enables fast and sensitive comparisons of large structure sets.☆924Updated this week
- Generation of protein sequences and evolutionary alignments via discrete diffusion models☆567Updated last month
- Working with molecular structures in pandas DataFrames☆721Updated 7 months ago